GENERAL INFO

Title: 000042023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.86621085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5405 1.9705 0.0701 4.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1541 -122.4909 -136.7275 -9.5314 8.7607 -3.6579

JOB |

Energies

Energy Value Units
SCF Done: -1089.86622042 Eh
Zero-point correction 0.354805 Eh
Thermal correction to Energy 0.376978 Eh
Thermal correction to Enthalpy 0.377922 Eh
Thermal correction to Gibbs Free Energy 0.301185 Eh
Sum of electronic and zero-point Energies -1089.511416 Eh
Sum of electronic and thermal Energies -1089.489242 Eh
Sum of electronic and thermal Enthalpies -1089.488298 Eh
Sum of electronic and thermal Free Energies -1089.565035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6261 1.8082 -0.0174 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9073 -123.9797 -136.5572 9.6016 9.2032 3.6804

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